ChemSpider 2D Image | 3,5-Dihydroxy-2-(hydroxymethyl)-4H-pyran-4-one | C6H6O5

3,5-Dihydroxy-2-(hydroxymethyl)-4H-pyran-4-one

  • Molecular FormulaC6H6O5
  • Average mass158.109 Da
  • Monoisotopic mass158.021530 Da
  • ChemSpider ID144615

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,5-Dihydroxy-2-(hydroxymethyl)-4H-pyran-4-on [German] [ACD/IUPAC Name]
3,5-Dihydroxy-2-(hydroxymethyl)-4H-pyran-4-one [ACD/IUPAC Name]
3,5-Dihydroxy-2-(hydroxyméthyl)-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 3,5-dihydroxy-2-(hydroxymethyl)- [ACD/Index Name]
2308-51-2 [RN]
26252-11-9 [RN]
3-Hydroxykojic acid
3-Oxykojic acid
MFCD24690682

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point: 467.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.0±6.0 kJ/mol
Flash Point: 206.2±22.2 °C
Index of Refraction: 1.693
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.30
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.33
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.12
Polar Surface Area: 87 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 108.7±3.0 dyne/cm
Molar Volume: 87.1±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-008  (Modified Grain method)
    Subcooled liquid VP: 1.94E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.702e+005
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4896.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -1.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8079
   Biowin2 (Non-Linear Model)     :   0.5584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2985  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9760  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9000
   Biowin6 (MITI Non-Linear Model):   0.8964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5377
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.59E-005 Pa (1.94E-007 mm Hg)
  Log Koa (Koawin est  ): 1.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  1.65E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.807 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  1.32E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6040 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.768 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.000296 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.77  hours
    Half-Life from Model Lake :      146.6  hours   (6.107 days)

 Removal In Wastewater Treatment:
    Total removal:              13.75  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.57  percent
    Total to Air:               12.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.94            3.02         1000       
   Water     52.1            208          1000       
   Soil      45.8            416          1000       
   Sediment  0.0909          1.87e+003    0          
     Persistence Time: 131 hr




                    

Click to predict properties on the Chemicalize site






Advertisement